REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1hr9_1_P DATA FIRST_RESID 2 DATA SEQUENCE LSRVAKRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 2 L C 0.000 176.870 176.870 -0.000 0.000 1.165 2 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 2 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 3 S N 3.736 119.436 115.700 -0.000 0.000 2.548 3 S HA 0.598 5.068 4.470 -0.000 0.000 0.277 3 S C 0.121 174.721 174.600 -0.000 0.000 1.315 3 S CA -0.496 57.704 58.200 -0.000 0.000 1.050 3 S CB 0.530 63.730 63.200 -0.000 0.000 0.918 3 S HN 0.589 8.899 8.310 -0.000 0.000 0.497 4 R N 1.173 121.673 120.500 -0.000 0.000 2.637 4 R HA 0.401 4.741 4.340 -0.000 0.000 0.269 4 R C -0.723 175.577 176.300 -0.000 0.000 1.089 4 R CA -0.588 55.512 56.100 -0.000 0.000 1.177 4 R CB 0.291 30.591 30.300 -0.000 0.000 1.091 4 R HN 0.340 8.610 8.270 -0.000 0.000 0.540 5 V N 2.083 121.997 119.914 -0.000 0.000 2.348 5 V HA 0.256 4.376 4.120 -0.000 0.000 0.270 5 V C 0.382 176.476 176.094 -0.000 0.000 1.037 5 V CA -0.948 61.352 62.300 -0.000 0.000 0.872 5 V CB 0.905 32.728 31.823 -0.000 0.000 1.002 5 V HN 0.911 9.101 8.190 -0.000 0.000 0.464 6 A N 6.258 129.078 122.820 -0.000 0.000 2.563 6 A HA 0.233 4.553 4.320 -0.000 0.000 0.256 6 A C 0.405 177.989 177.584 -0.000 0.000 1.056 6 A CA 0.535 52.572 52.037 -0.000 0.000 0.775 6 A CB -0.279 18.721 19.000 -0.000 0.000 0.973 6 A HN 0.884 9.034 8.150 -0.000 0.000 0.516 7 K N 1.676 122.076 120.400 -0.000 0.000 2.400 7 K HA 0.766 5.086 4.320 -0.000 0.000 0.246 7 K C -0.811 175.789 176.600 -0.000 0.000 0.995 7 K CA -0.975 55.312 56.287 -0.000 0.000 0.840 7 K CB 1.794 34.294 32.500 -0.000 0.000 1.293 7 K HN 0.516 8.766 8.250 -0.000 0.000 0.445 8 R N 0.395 120.895 120.500 -0.000 0.000 2.575 8 R HA 0.706 5.046 4.340 -0.000 0.000 0.293 8 R C -1.433 174.867 176.300 -0.000 0.000 0.983 8 R CA -0.435 55.665 56.100 -0.000 0.000 0.887 8 R CB 1.999 32.299 30.300 -0.000 0.000 1.184 8 R HN 0.847 9.117 8.270 -0.000 0.000 0.445 9 A N 0.000 122.820 122.820 -0.000 0.000 2.254 9 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 9 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 9 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 9 A HN 0.000 8.150 8.150 -0.000 0.000 0.486